4-bromo-2-ethoxy-1-methoxybenzene

• ChemBase ID: 52904
• Molecular Formular: C9H11BrO2
• Molecular Mass: 231.08644
• Monoisotopic Mass: 229.99424159
• SMILES: c1(c(ccc(c1)Br)OC)OCC
• Canonical SMILES: CCOc1cc(Br)ccc1OC
• InChI: InChI=1S/C9H11BrO2/c1-3-12-9-6-7(10)4-5-8(9)11-2/h4-6H,3H2,1-2H3
• InChIKey: WWHVUIQBSPEWNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-ethoxy-1-methoxybenzene
• IUPAC Traditional name: 4-bromo-2-ethoxy-1-methoxybenzene
• Synonyms: 4-Bromo-2-ethoxy-1-methoxybenzene

Database IDs

• CAS Number: 52849-52-2
• MDL Number: MFCD09972175
• PubChem SID: 162057667
• PubChem CID: 21772690

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.783464
• LogD (pH = 7.4): 2.783464
• Log P: 2.783464
• Molar Refractivity: 51.3558 cm^3
• Polarizability: 20.026577 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%